pyributicarb_CONF56_gas

Title:	pyributicarb_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434482
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF56_gas
S	-2.454041	1.261457	-0.100532
O	-0.134920	0.022552	-0.324423
O	-0.735074	-5.628651	-0.205803
N	-1.747627	-1.207569	0.565418
N	-1.169040	-3.417928	0.183205
C	2.324760	4.229399	0.441930
C	1.655253	3.206492	-0.469319
C	3.808648	4.347584	0.069890
C	2.233500	3.838733	1.917098
C	1.637879	5.589201	0.260824
C	1.006633	2.080909	0.022775
C	1.680047	3.385856	-1.853609
C	0.417507	1.175294	-0.843089
C	1.086742	2.474979	-2.709272
C	0.443794	1.352398	-2.209651
C	-1.417928	-0.000555	0.056593
C	-0.814025	-2.262170	0.725801
C	-3.142445	-1.476903	0.874900
C	0.348512	-2.098815	1.456884
C	1.183410	-3.203448	1.582615
C	-0.380464	-4.460168	0.326091
C	0.834252	-4.408816	1.016175
C	-1.953576	-5.687763	-0.922756
H	4.308119	5.071879	0.716559
H	4.319863	3.390225	0.180516
H	3.950483	4.678816	-0.959175
H	2.719871	2.882568	2.118861
H	2.733399	4.590666	2.529278
H	1.200251	3.776362	2.262468
H	1.707405	5.949343	-0.766040
H	0.579717	5.531086	0.518653
H	2.101140	6.340152	0.904275
H	0.947717	1.889306	1.085122
H	2.174535	4.250711	-2.277373
H	1.122058	2.639576	-3.777933
H	-0.025197	0.632451	-2.866302
H	-3.224123	-2.487904	1.260264
H	-3.765734	-1.381675	-0.012656
H	-3.504016	-0.771036	1.620443
H	0.597560	-1.156420	1.919868
H	2.105519	-3.117772	2.141910
H	1.457059	-5.287513	1.102305
H	-1.948714	-5.025345	-1.789463
H	-2.808881	-5.426588	-0.298334
H	-2.051554	-6.717837	-1.255690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.640394
O2	C16	1.338588
O2	C13	1.379494
O3	C23	1.415013
O3	C21	1.331920
N4	C16	1.350736
N4	C17	1.417575
N4	C18	1.453904
N5	C17	1.325225
N5	C21	1.314737
C6	C9	1.528748
C6	C8	1.534374
C6	C10	1.534166
C6	C7	1.524780
C7	C12	1.396082
C7	C11	1.389173
C8	H26	1.090324
C8	H24	1.091904
C8	H25	1.090924
C9	H29	1.091226
C9	H28	1.090902
C9	H27	1.091566
C10	H30	1.090406
C10	H32	1.092047
C10	H31	1.090670
C11	H33	1.081094
C11	C13	1.384532
C12	C14	1.383426
C12	H34	1.082621
C13	C15	1.378241
C14	H35	1.081839
C14	C15	1.386792
C15	H36	1.081419
C17	C19	1.382989
C18	H38	1.088721
C18	H37	1.085034
C18	H39	1.088493
C19	H40	1.079114
C19	C20	1.390351
C20	C22	1.376836
C20	H41	1.081867
C21	C22	1.397994
C22	H42	1.080470
C23	H43	1.090872
C23	H44	1.090716
C23	H45	1.086967

Total SCF energy

	Value	Units
Total Energy	-1357.39679291	Eh
Nuclear Repulsion	2045.78203772	Eh
Electronic Energy	-3403.17883063	Eh
One Electron Energy	-5918.62770121	Eh
Two Electron Energy	2515.44887058	Eh
Potential Energy	-2709.94062434	Eh
Kinetic Energy	1352.54383143	Eh
Virial Ratio	2.00358803
Dispersion correction	-0.021287177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02286	-12.23179	0.79107
y	18.63858	-19.39865	-0.76008
z	4.08135	-3.75366	0.32769
μ [Debye]			2.91020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.39679291	Eh
Final Single Point Energy	-1357.41808009
Nuclear Repulsion	2045.78203772	Eh
Dispersion correction	-0.021287177	Eh

Report data

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